ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate

• ChemBase ID: 79383
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N#Cc1cc(c(c(c1N)C)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(c(c1O)C)N
• InChI: InChI=1S/C11H12N2O3/c1-3-16-11(15)8-4-7(5-12)9(13)6(2)10(8)14/h4,14H,3,13H2,1-2H3
• InChIKey: AREVECVPDJASFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate
• IUPAC Traditional name: ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate
• Synonyms: ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate

Database IDs

• MDL Number: MFCD02089547
• PubChem SID: 162044146
• PubChem CID: 2775029

CALCULATED PROPERTIES

• Acid pKa: 8.595822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2202055
• LogD (pH = 7.4): 2.1939485
• Log P: 2.220557
• Molar Refractivity: 60.276 cm^3
• Polarizability: 21.972864 Å^3
• Polar Surface Area: 96.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true